data_CA5
# 
_chem_comp.id                                    CA5 
_chem_comp.name                                  "COA-S-ACETYL 5-BROMOTRYPTAMINE" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C33 H47 Br N9 O17 P3 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2002-01-28 
_chem_comp.pdbx_modified_date                    2008-10-14 
_chem_comp.pdbx_ambiguous_flag                   N 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        1046.667 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     CA5 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        ? 
_chem_comp.pdbx_ideal_coordinates_missing_flag   Y 
_chem_comp.pdbx_model_coordinates_db_code        1KUV 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
# 
loop_
_chem_comp_atom.comp_id 
_chem_comp_atom.atom_id 
_chem_comp_atom.alt_atom_id 
_chem_comp_atom.type_symbol 
_chem_comp_atom.charge 
_chem_comp_atom.pdbx_align 
_chem_comp_atom.pdbx_aromatic_flag 
_chem_comp_atom.pdbx_leaving_atom_flag 
_chem_comp_atom.pdbx_stereo_config 
_chem_comp_atom.model_Cartn_x 
_chem_comp_atom.model_Cartn_y 
_chem_comp_atom.model_Cartn_z 
_chem_comp_atom.pdbx_model_Cartn_x_ideal 
_chem_comp_atom.pdbx_model_Cartn_y_ideal 
_chem_comp_atom.pdbx_model_Cartn_z_ideal 
_chem_comp_atom.pdbx_component_atom_id 
_chem_comp_atom.pdbx_component_comp_id 
_chem_comp_atom.pdbx_ordinal 
CA5 N1     N1     N  0 1 Y N N 16.066 3.926  16.087 -10.487 -8.271 -1.544 N1     CA5 1   
CA5 C2     C2     C  0 1 Y N N 16.085 4.126  17.444 -11.381 -7.299 -1.551 C2     CA5 2   
CA5 N3     N3     N  0 1 Y N N 16.978 4.917  18.129 -11.068 -6.048 -1.288 N3     CA5 3   
CA5 C4     C4     C  0 1 Y N N 17.956 5.564  17.284 -9.816  -5.711 -0.994 C4     CA5 4   
CA5 C5     C5     C  0 1 Y N N 18.042 5.441  15.879 -8.826  -6.708 -0.979 C5     CA5 5   
CA5 C6     C6     C  0 1 Y N N 17.019 4.555  15.263 -9.210  -8.029 -1.267 C6     CA5 6   
CA5 N6     N6     N  0 1 N N N 16.947 4.321  13.944 -8.280  -9.053 -1.262 N6     CA5 7   
CA5 N7     N7     N  0 1 Y N N 19.089 6.188  15.378 -7.656  -6.104 -0.662 N7     CA5 8   
CA5 C8     C8     C  0 1 Y N N 19.625 6.754  16.454 -7.859  -4.830 -0.491 C8     CA5 9   
CA5 N9     N9     N  0 1 Y N N 18.990 6.424  17.660 -9.176  -4.537 -0.688 N9     CA5 10  
CA5 "C1'"  "C1'"  C  0 1 N N R 19.304 6.863  19.080 -9.795  -3.213 -0.585 "C1'"  CA5 11  
CA5 "C2'"  "C2'"  C  0 1 N N R 20.420 5.948  19.636 -10.301 -2.954 0.857  "C2'"  CA5 12  
CA5 "O2'"  "O2'"  O  0 1 N N N 19.999 4.849  20.256 -11.619 -3.476 1.036  "O2'"  CA5 13  
CA5 "C3'"  "C3'"  C  0 1 N N S 21.255 6.833  20.588 -10.307 -1.404 0.926  "C3'"  CA5 14  
CA5 "O3'"  "O3'"  O  0 1 N N N 20.898 6.636  21.985 -11.620 -0.897 0.680  "O3'"  CA5 15  
CA5 P3     P3     P  0 1 N N N 21.865 5.848  22.922 -12.038 -0.039 1.976  P3     CA5 16  
CA5 O31    O31    O  0 1 N N N 22.625 4.740  22.148 -13.458 0.672  1.714  O31    CA5 17  
CA5 O32    O32    O  0 1 N N N 22.881 6.840  23.557 -12.154 -1.015 3.251  O32    CA5 18  
CA5 O33    O33    O  0 1 N N N 21.021 5.226  24.059 -11.009 0.993  2.237  O33    CA5 19  
CA5 "C4'"  "C4'"  C  0 1 N N R 20.984 8.240  20.081 -9.337  -0.977 -0.194 "C4'"  CA5 20  
CA5 "O4'"  "O4'"  O  0 1 N N N 19.852 8.219  19.167 -8.812  -2.175 -0.788 "O4'"  CA5 21  
CA5 "C5'"  "C5'"  C  0 1 N N N 22.221 8.730  19.372 -8.197  -0.145 0.395  "C5'"  CA5 22  
CA5 "O5'"  "O5'"  O  0 1 N N N 22.701 9.998  19.743 -7.364  0.338  -0.661 "O5'"  CA5 23  
CA5 P1     P1     P  0 1 N N R 23.830 10.617 18.909 -6.192  1.200  0.027  P1     CA5 24  
CA5 O11    O11    O  0 1 N N N 23.713 12.153 18.929 -5.274  0.234  0.930  O11    CA5 25  
CA5 O12    O12    O  0 1 N N N 25.164 10.186 19.494 -6.789  2.252  0.881  O12    CA5 26  
CA5 O6     O6     O  0 1 N N N 23.772 10.054 17.484 -5.288  1.886  -1.115 O6     CA5 27  
CA5 P2     P2     P  0 1 N N S 23.612 10.697 16.104 -4.410  3.026  -0.393 P2     CA5 28  
CA5 O21    O21    O  0 1 N N N 24.715 11.746 15.924 -3.146  2.347  0.337  O21    CA5 29  
CA5 O22    O22    O  0 1 N N N 23.747 9.598  15.068 -5.242  3.727  0.611  O22    CA5 30  
CA5 O7     O7     O  0 1 N N N 22.231 11.397 15.982 -3.892  4.081  -1.493 O7     CA5 31  
CA5 CP8    CP8    C  0 1 N N N 20.126 10.789 14.606 -2.705  6.168  -1.773 CP8    CA5 32  
CA5 CP9    CP9    C  0 1 N N N 20.960 10.675 15.937 -3.225  5.125  -0.781 CP9    CA5 33  
CA5 CPA    CPA    C  0 1 N N N 19.974 12.294 14.219 -1.725  5.505  -2.743 CPA    CA5 34  
CA5 CPB    CPB    C  0 1 N N N 18.719 10.206 14.831 -3.880  6.756  -2.557 CPB    CA5 35  
CA5 CP7    CP7    C  0 1 N N R 20.924 9.962  13.506 -1.990  7.285  -1.011 CP7    CA5 36  
CA5 OP3    OP3    O  0 1 N N N 20.895 8.529  13.783 -2.934  7.987  -0.199 OP3    CA5 37  
CA5 CP6    CP6    C  0 1 N N N 20.413 10.081 12.016 -0.919  6.690  -0.134 CP6    CA5 38  
CA5 OP2    OP2    O  0 1 N N N 20.891 10.956 11.282 -1.083  6.625  1.066  OP2    CA5 39  
CA5 NP2    NP2    N  0 1 N N N 19.393 9.189  11.550 0.222   6.229  -0.684 NP2    CA5 40  
CA5 CP5    CP5    C  0 1 N N N 18.844 9.240  10.218 1.275   5.674  0.171  CP5    CA5 41  
CA5 CP4    CP4    C  0 1 N N N 17.745 10.321 10.071 2.453   5.227  -0.697 CP4    CA5 42  
CA5 CP3    CP3    C  0 1 N N N 16.748 10.412 11.227 3.536   4.656  0.182  CP3    CA5 43  
CA5 OP1    OP1    O  0 1 N N N 16.278 9.396  11.767 3.381   4.612  1.384  OP1    CA5 44  
CA5 NP1    NP1    N  0 1 N N N 16.418 11.767 11.602 4.677   4.195  -0.367 NP1    CA5 45  
CA5 CP2    CP2    C  0 1 N N N 15.482 12.119 12.664 5.730   3.641  0.487  CP2    CA5 46  
CA5 CP1    CP1    C  0 1 N N N 14.227 11.932 12.675 6.908   3.193  -0.380 CP1    CA5 47  
CA5 S      S      S  0 1 N N N 13.301 13.005 13.802 8.212   2.507  0.678  S      CA5 48  
CA5 CT2    CT2    C  0 1 N N N 9.861  13.849 9.934  13.914  0.108  -1.071 CT2    CA5 49  
CA5 CT3    CT3    C  0 1 Y N N 10.498 12.510 9.572  15.122  -0.498 -0.405 CT3    CA5 50  
CA5 CT4    CT4    C  0 1 Y N N 10.474 11.846 8.289  15.293  -1.902 -0.023 CT4    CA5 51  
CA5 CT5    CT5    C  0 1 Y N N 11.210 10.613 8.442  16.571  -1.993 0.558  CT5    CA5 52  
CA5 C11    0CT1   C  0 1 Y N N 9.906  12.153 6.999  14.498  -3.043 -0.143 C11    CA5 53  
CA5 CT6    CT6    C  0 1 Y N N 11.214 11.692 10.410 16.242  0.147  -0.042 CT6    CA5 54  
CA5 NT6    NT6    N  0 1 Y N N 11.641 10.563 9.737  17.119  -0.730 0.535  NT6    CA5 55  
CA5 CT7    CT7    C  0 1 Y N N 11.398 9.687  7.372  17.025  -3.224 1.021  CT7    CA5 56  
CA5 CT9    CT9    C  0 1 Y N N 10.091 11.227 5.920  14.968  -4.252 0.322  CT9    CA5 57  
CA5 CT8    CT8    C  0 1 Y N N 10.832 10.008 6.121  16.227  -4.340 0.902  CT8    CA5 58  
CA5 CA1    CA1    C  0 1 N N N 13.186 14.703 13.164 9.443   2.072  -0.581 CA1    CA5 59  
CA5 CA2    CA2    C  0 1 N N N 12.785 14.753 11.706 10.651  1.466  0.086  CA2    CA5 60  
CA5 OA2    OA2    O  0 1 N N N 13.661 14.646 10.810 10.678  1.339  1.292  OA2    CA5 61  
CA5 NT1    NT1    N  0 1 N N N 11.469 14.903 11.463 11.701  1.064  -0.658 NT1    CA5 62  
CA5 CT1    CT1    C  0 1 N N N 10.922 14.955 10.096 12.875  0.475  -0.010 CT1    CA5 63  
CA5 BR     BR     BR 0 0 N N N 9.342  11.604 4.190  13.892  -5.800 0.170  BR     CA5 64  
CA5 H2     H2     H  0 1 N N N 15.314 3.605  18.037 -12.409 -7.540 -1.782 H2     CA5 65  
CA5 HN61   1HN6   H  0 0 N N N 16.010 4.549  13.611 -7.351  -8.864 -1.058 HN61   CA5 66  
CA5 HN62   2HN6   H  0 0 N N N 17.637 4.777  13.347 -8.557  -9.961 -1.462 HN62   CA5 67  
CA5 H8     H8     H  0 1 N N N 20.498 7.422  16.357 -7.097  -4.110 -0.231 H8     CA5 68  
CA5 "H1'"  "H1'"  H  0 1 N N N 18.341 6.814  19.639 -10.610 -3.115 -1.302 "H1'"  CA5 69  
CA5 "H2'"  "H2'"  H  0 1 N N N 21.010 5.547  18.779 -9.615  -3.375 1.592  "H2'"  CA5 70  
CA5 "HO'2" "2HO'" H  0 0 N N N 20.685 4.287  20.598 -11.564 -4.430 0.889  "HO'2" CA5 71  
CA5 "H3'"  "H3'"  H  0 1 N N N 22.343 6.588  20.577 -9.943  -1.064 1.895  "H3'"  CA5 72  
CA5 H32    H32    H  0 1 N N N 23.470 6.360  24.128 -12.832 -1.671 3.040  H32    CA5 73  
CA5 H33    H33    H  0 1 N N N 21.610 4.746  24.630 ?       ?      ?      H33    CA5 74  
CA5 "H4'"  "H4'"  H  0 1 N N N 20.739 8.922  20.929 -9.872  -0.394 -0.944 "H4'"  CA5 75  
CA5 "H5'1" "1H5'" H  0 0 N N N 22.057 8.700  18.270 -7.605  -0.764 1.070  "H5'1" CA5 76  
CA5 "H5'2" "2H5'" H  0 0 N N N 23.036 7.976  19.478 -8.610  0.700  0.947  "H5'2" CA5 77  
CA5 H12    H12    H  0 1 N N N 25.863 10.569 18.978 ?       ?      ?      H12    CA5 78  
CA5 H22    H22    H  0 1 N N N 23.648 9.997  14.212 ?       ?      ?      H22    CA5 79  
CA5 HP91   1HP9   H  0 0 N N N 20.326 10.981 16.802 -2.388  4.706  -0.222 HP91   CA5 80  
CA5 HP92   2HP9   H  0 0 N N N 21.132 9.600  16.179 -3.923  5.598  -0.090 HP92   CA5 81  
CA5 HCA1   1HCA   H  0 0 N N N 20.958 12.813 14.147 -1.257  6.268  -3.365 HCA1   CA5 82  
CA5 HCA2   2HCA   H  0 0 N N N 19.384 12.375 13.277 -0.958  4.975  -2.179 HCA2   CA5 83  
CA5 HCA3   3HCA   H  0 0 N N N 19.536 12.901 15.046 -2.263  4.799  -3.377 HCA3   CA5 84  
CA5 HCB1   1HCB   H  0 0 N N N 18.200 10.681 15.696 -4.427  5.952  -3.050 HCB1   CA5 85  
CA5 HCB2   2HCB   H  0 0 N N N 18.129 10.287 13.889 -4.546  7.282  -1.873 HCB2   CA5 86  
CA5 HCB3   3HCB   H  0 0 N N N 18.753 9.161  15.219 -3.504  7.452  -3.306 HCB3   CA5 87  
CA5 HP7    HP7    H  0 1 N N N 21.936 10.425 13.580 -1.536  7.977  -1.721 HP7    CA5 88  
CA5 HP3    HP3    H  0 1 N N N 21.372 8.035  13.126 -3.311  7.341  0.414  HP3    CA5 89  
CA5 HP2    HP2    H  0 1 N N N 19.041 8.484  12.198 0.346   6.264  -1.645 HP2    CA5 90  
CA5 HP51   1HP5   H  0 0 N N N 18.468 8.240  9.900  1.611   6.436  0.875  HP51   CA5 91  
CA5 HP52   2HP5   H  0 0 N N N 19.648 9.379  9.458  0.883   4.819  0.721  HP52   CA5 92  
CA5 HP41   1HP4   H  0 0 N N N 17.200 10.182 9.108  2.118   4.465  -1.400 HP41   CA5 93  
CA5 HP42   2HP4   H  0 0 N N N 18.212 11.317 9.892  2.845   6.082  -1.247 HP42   CA5 94  
CA5 HP1    HP1    H  0 1 N N N 16.873 12.520 11.086 4.801   4.231  -1.329 HP1    CA5 95  
CA5 HP21   1HP2   H  0 0 N N N 15.632 13.207 12.857 6.066   4.403  1.191  HP21   CA5 96  
CA5 HP22   2HP2   H  0 0 N N N 15.872 11.636 13.590 5.338   2.785  1.038  HP22   CA5 97  
CA5 HP11   1HP1   H  0 0 N N N 14.000 10.862 12.890 6.573   2.432  -1.084 HP11   CA5 98  
CA5 HP12   2HP1   H  0 0 N N N 13.817 12.015 11.642 7.300   4.049  -0.930 HP12   CA5 99  
CA5 HT21   1HT2   H  0 0 N N N 9.220  13.763 10.842 13.483  -0.611 -1.768 HT21   CA5 100 
CA5 HT22   2HT2   H  0 0 N N N 9.078  14.141 9.196  14.211  1.006  -1.614 HT22   CA5 101 
CA5 HT10   0HT1   H  0 0 N N N 9.337  13.085 6.840  13.519  -2.978 -0.593 HT10   CA5 102 
CA5 HT6    HT6    H  0 1 N N N 11.417 11.911 11.472 16.423  1.202  -0.185 HT6    CA5 103 
CA5 HNT6   6HNT   H  0 0 N N N 12.193 9.804  10.137 17.996  -0.496 0.877  HNT6   CA5 104 
CA5 HT7    HT7    H  0 1 N N N 11.964 8.750  7.508  18.002  -3.304 1.474  HT7    CA5 105 
CA5 HT8    HT8    H  0 1 N N N 10.971 9.297  5.289  16.583  -5.293 1.263  HT8    CA5 106 
CA5 HA11   1HA1   H  0 0 N N N 14.136 15.261 13.337 9.013   1.352  -1.277 HA11   CA5 107 
CA5 HA12   2HA1   H  0 0 N N N 12.499 15.320 13.789 9.740   2.970  -1.124 HA12   CA5 108 
CA5 HT1    HT1    H  0 1 N N N 10.895 14.976 12.303 11.679  1.166  -1.622 HT1    CA5 109 
CA5 HT11   1HT1   H  0 0 N N N 10.525 15.964 9.837  13.306  1.195  0.687  HT11   CA5 110 
CA5 HT12   2HT1   H  0 0 N N N 11.719 14.895 9.318  12.578  -0.423 0.533  HT12   CA5 111 
# 
loop_
_chem_comp_bond.comp_id 
_chem_comp_bond.atom_id_1 
_chem_comp_bond.atom_id_2 
_chem_comp_bond.value_order 
_chem_comp_bond.pdbx_aromatic_flag 
_chem_comp_bond.pdbx_stereo_config 
_chem_comp_bond.pdbx_ordinal 
CA5 N1    C2     DOUB Y N 1   
CA5 N1    C6     SING Y N 2   
CA5 C2    N3     SING Y N 3   
CA5 C2    H2     SING N N 4   
CA5 N3    C4     DOUB Y N 5   
CA5 C4    C5     SING Y N 6   
CA5 C4    N9     SING Y N 7   
CA5 C5    C6     DOUB Y N 8   
CA5 C5    N7     SING Y N 9   
CA5 C6    N6     SING N N 10  
CA5 N6    HN61   SING N N 11  
CA5 N6    HN62   SING N N 12  
CA5 N7    C8     DOUB Y N 13  
CA5 C8    N9     SING Y N 14  
CA5 C8    H8     SING N N 15  
CA5 N9    "C1'"  SING N N 16  
CA5 "C1'" "C2'"  SING N N 17  
CA5 "C1'" "O4'"  SING N N 18  
CA5 "C1'" "H1'"  SING N N 19  
CA5 "C2'" "O2'"  SING N N 20  
CA5 "C2'" "C3'"  SING N N 21  
CA5 "C2'" "H2'"  SING N N 22  
CA5 "O2'" "HO'2" SING N N 23  
CA5 "C3'" "O3'"  SING N N 24  
CA5 "C3'" "C4'"  SING N N 25  
CA5 "C3'" "H3'"  SING N N 26  
CA5 "O3'" P3     SING N N 27  
CA5 P3    O31    DOUB N N 28  
CA5 P3    O32    SING N N 29  
CA5 P3    O33    SING N N 30  
CA5 O32   H32    SING N N 31  
CA5 O33   H33    SING N N 32  
CA5 "C4'" "O4'"  SING N N 33  
CA5 "C4'" "C5'"  SING N N 34  
CA5 "C4'" "H4'"  SING N N 35  
CA5 "C5'" "O5'"  SING N N 36  
CA5 "C5'" "H5'1" SING N N 37  
CA5 "C5'" "H5'2" SING N N 38  
CA5 "O5'" P1     SING N N 39  
CA5 P1    O11    DOUB N N 40  
CA5 P1    O12    SING N N 41  
CA5 P1    O6     SING N N 42  
CA5 O12   H12    SING N N 43  
CA5 O6    P2     SING N N 44  
CA5 P2    O21    DOUB N N 45  
CA5 P2    O22    SING N N 46  
CA5 P2    O7     SING N N 47  
CA5 O22   H22    SING N N 48  
CA5 O7    CP9    SING N N 49  
CA5 CP8   CP9    SING N N 50  
CA5 CP8   CPA    SING N N 51  
CA5 CP8   CPB    SING N N 52  
CA5 CP8   CP7    SING N N 53  
CA5 CP9   HP91   SING N N 54  
CA5 CP9   HP92   SING N N 55  
CA5 CPA   HCA1   SING N N 56  
CA5 CPA   HCA2   SING N N 57  
CA5 CPA   HCA3   SING N N 58  
CA5 CPB   HCB1   SING N N 59  
CA5 CPB   HCB2   SING N N 60  
CA5 CPB   HCB3   SING N N 61  
CA5 CP7   OP3    SING N N 62  
CA5 CP7   CP6    SING N N 63  
CA5 CP7   HP7    SING N N 64  
CA5 OP3   HP3    SING N N 65  
CA5 CP6   OP2    DOUB N N 66  
CA5 CP6   NP2    SING N N 67  
CA5 NP2   CP5    SING N N 68  
CA5 NP2   HP2    SING N N 69  
CA5 CP5   CP4    SING N N 70  
CA5 CP5   HP51   SING N N 71  
CA5 CP5   HP52   SING N N 72  
CA5 CP4   CP3    SING N N 73  
CA5 CP4   HP41   SING N N 74  
CA5 CP4   HP42   SING N N 75  
CA5 CP3   OP1    DOUB N N 76  
CA5 CP3   NP1    SING N N 77  
CA5 NP1   CP2    SING N N 78  
CA5 NP1   HP1    SING N N 79  
CA5 CP2   CP1    SING N N 80  
CA5 CP2   HP21   SING N N 81  
CA5 CP2   HP22   SING N N 82  
CA5 CP1   S      SING N N 83  
CA5 CP1   HP11   SING N N 84  
CA5 CP1   HP12   SING N N 85  
CA5 S     CA1    SING N N 86  
CA5 CT2   CT3    SING N N 87  
CA5 CT2   CT1    SING N N 88  
CA5 CT2   HT21   SING N N 89  
CA5 CT2   HT22   SING N N 90  
CA5 CT3   CT4    SING Y N 91  
CA5 CT3   CT6    DOUB Y N 92  
CA5 CT4   CT5    DOUB Y N 93  
CA5 CT4   C11    SING Y N 94  
CA5 CT5   NT6    SING Y N 95  
CA5 CT5   CT7    SING Y N 96  
CA5 C11   CT9    DOUB Y N 97  
CA5 C11   HT10   SING N N 98  
CA5 CT6   NT6    SING Y N 99  
CA5 CT6   HT6    SING N N 100 
CA5 NT6   HNT6   SING N N 101 
CA5 CT7   CT8    DOUB Y N 102 
CA5 CT7   HT7    SING N N 103 
CA5 CT9   CT8    SING Y N 104 
CA5 CT9   BR     SING N N 105 
CA5 CT8   HT8    SING N N 106 
CA5 CA1   CA2    SING N N 107 
CA5 CA1   HA11   SING N N 108 
CA5 CA1   HA12   SING N N 109 
CA5 CA2   OA2    DOUB N N 110 
CA5 CA2   NT1    SING N N 111 
CA5 NT1   CT1    SING N N 112 
CA5 NT1   HT1    SING N N 113 
CA5 CT1   HT11   SING N N 114 
CA5 CT1   HT12   SING N N 115 
# 
loop_
_pdbx_chem_comp_descriptor.comp_id 
_pdbx_chem_comp_descriptor.type 
_pdbx_chem_comp_descriptor.program 
_pdbx_chem_comp_descriptor.program_version 
_pdbx_chem_comp_descriptor.descriptor 
CA5 SMILES           ACDLabs              10.04 Brc1ccc2c(c1)c(cn2)CCNC(=O)CSCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC5OC(n4cnc3c(ncnc34)N)C(O)C5OP(=O)(O)O 
CA5 InChI            InChI                1.02b 
;InChI=1/C33H47BrN9O17P3S/c1-33(2,28(47)31(48)38-8-6-23(44)37-9-10-64-14-24(45)36-7-5-18-12-39-21-4-3-19(34)11-20(18)21)15-57-63(54,55)60-62(52,53)56-13-22-27(59-61(49,50)51)26(46)32(58-22)43-17-42-25-29(35)40-16-41-30(25)43/h3-4,11-12,16-17,22,26-28,32,39,46-47H,5-10,13-15H2,1-2H3,(H,36,45)(H,37,44)(H,38,48)(H,52,53)(H,54,55)(H2,35,40,41)(H2,49,50,51)/t22-,26-,27-,28+,32-/m1/s1/f/h36-38,49-50,52,54H,35H2
;
CA5 InChIKey         InChI                1.02b BBDVCGJBELWXIQ-HVGISXQCDJ 
CA5 SMILES_CANONICAL CACTVS               3.341 CC(C)(CO[P@@](O)(=O)O[P@@](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O[P](O)(O)=O)n2cnc3c(N)ncnc23)[C@@H](O)C(=O)NCCC(=O)NCCSCC(=O)NCCc4c[nH]c5ccc(Br)cc45 
CA5 SMILES           CACTVS               3.341 CC(C)(CO[P](O)(=O)O[P](O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O[P](O)(O)=O)n2cnc3c(N)ncnc23)[CH](O)C(=O)NCCC(=O)NCCSCC(=O)NCCc4c[nH]c5ccc(Br)cc45 
CA5 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CC(C)(CO[P@](=O)(O)O[P@](=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSCC(=O)NCCc4c[nH]c5c4cc(cc5)Br)O 
CA5 SMILES           "OpenEye OEToolkits" 1.5.0 CC(C)(COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)C(C(=O)NCCC(=O)NCCSCC(=O)NCCc4c[nH]c5c4cc(cc5)Br)O 
# 
loop_
_pdbx_chem_comp_identifier.comp_id 
_pdbx_chem_comp_identifier.type 
_pdbx_chem_comp_identifier.program 
_pdbx_chem_comp_identifier.program_version 
_pdbx_chem_comp_identifier.identifier 
CA5 "SYSTEMATIC NAME" ACDLabs              10.04 
"[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]methyl (3R)-17-(5-bromo-1H-indol-3-yl)-3-hydroxy-2,2-dimethyl-4,8,14-trioxo-12-thia-5,9,15-triazaheptadec-1-yl dihydrogen diphosphate (non-preferred name)" 
CA5 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 
;[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxy-oxolan-2-yl]methyl [[(3R)-4-[[3-[2-[2-[2-(5-bromo-1H-indol-3-yl)ethylamino]-2-oxo-ethyl]sulfanylethylamino]-3-oxo-propyl]amino]-3-hydroxy-2,2-dimethyl-4-oxo-butoxy]-hydroxy-phosphoryl] hydrogen phosphate
;
# 
